From 886b041c0324cc520110bd1bcaeaaae25e2f38e0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 28 Mar 2016 15:42:24 +0200 Subject: [PATCH] Removed normalization of the AOs --- src/AO/ao.irp.f | 20 -------------------- 1 file changed, 20 deletions(-) diff --git a/src/AO/ao.irp.f b/src/AO/ao.irp.f index d389c6c..ac1450b 100644 --- a/src/AO/ao.irp.f +++ b/src/AO/ao.irp.f @@ -260,26 +260,6 @@ END_PROVIDER enddo enddo - -! Normalization of the contracted AOs -! ----------------------------------- - - integer :: k - do i=1,ao_num - pow(1) = ao_power_transp(1,i) - pow(2) = ao_power_transp(2,i) - pow(3) = ao_power_transp(3,i) - norm = 0.d0 - do j=1,ao_prim_num(i) - do k=1,ao_prim_num(i) - norm = norm + ao_coef(i,j) * ao_coef(i,k) * goverlap(ao_expo(i,j),ao_expo(i,k),pow) - enddo - enddo - do j=1,ao_prim_num(i) - ao_coef(i,j) = ao_coef(i,j)/sqrt(norm) - enddo - enddo - END_PROVIDER